MassBank Record: MSJ00112



 Lutein; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00112
RECORD_TITLE: Lutein; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 V
DATE: 2019.02.28
AUTHORS: , Takashi Maoka, Research Institute for Production Development, Kyoto 606-0805, Japan.
LICENSE: CC BY
COPYRIGHT: Takashi Maoka, Research Institute for Production Development, Kyoto 606-0805, Japan.
PUBLICATION: Takashi Maoka, Structural studies of carotenoids in plants, animals, and food products, in Chapter 7, Carotenoids Nutrition, Analysis and Technology, Edited by Agnieska Kaezor and Malgorzata Baranska, Wiley Blackwell, UK, pp. 103-129, (2016).
COMMENT: Window width for selecting the precursor ion was 3 Da.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.

CH$NAME: Lutein CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll CH$FORMULA: C40H56O2 CH$EXACT_MASS: 568.4280 CH$SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C CH$IUPAC: InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1 CH$LINK: CHEMSPIDER 4444655 CH$LINK: INCHIKEY KBPHJBAIARWVSC-RGZFRNHPSA-N CH$LINK: LIPIDBANK VCA0016 CH$LINK: PUBCHEM CID:5281243 CH$LINK: COMPTOX DTXSID8046749
AC$INSTRUMENT: Xevo G2-S QtOF, Waters (USA) coupled to ACQUITY UPLC, Waters (USA). AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: COLLISION_GAS Ar AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V AC$MASS_SPECTROMETRY: CONE_VOLTAGE 20 V AC$CHROMATOGRAPHY: COLUMN NAME BEH C18, I.D. 2.1 mm, length 100 mm, thickness 1.7 micrometer AC$CHROMATOGRAPHY: FLOW_GRADIENT A CH3CN:H2O (85:15) and B CH3CN:CH3OH (65:35). A 100% for 8 min, then B 100% at the 9.4 mL/min linear gradient.
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$FOCUSED_ION: PRECURSOR_M/Z 569.4353
PK$SPLASH: splash10-0170-0942230000-9afb11ff6d818254875e PK$NUM_PEAK: 110 PK$PEAK: m/z int. rel.int. 93.07 913 93 95.085 1334 136 105.069 630 64 107.086 1785 181 109.101 1021 104 119.086 3399 345 120.091 1077 109 121.102 2549 259 131.085 851 86 133.101 3280 333 134.109 1062 108 135.116 3285 334 137.098 795 81 138.104 1896 193 139.11 597 61 144.094 809 82 145.101 4754 483 146.105 928 94 147.117 2722 277 149.096 930 94 149.131 900 91 156.092 638 65 157.101 2516 256 158.107 1101 112 159.116 2706 275 161.133 1079 110 169.102 1245 126 171.117 3856 392 172.124 1097 111 173.132 3394 345 175.148 4637 471 176.152 646 66 177.127 946 96 183.117 1814 184 184.125 845 86 185.132 2802 285 186.138 1685 171 187.148 3448 350 188.153 628 64 189.126 600 61 191.144 1807 184 192.15 787 80 193.155 625 63 195.117 1056 107 197.132 2851 290 198.138 1595 162 199.147 1972 200 200.154 776 79 201.127 764 78 201.163 1497 152 209.133 3031 308 210.137 873 89 211.148 2306 234 217.158 1392 141 219.175 858 87 221.131 1002 102 222.14 634 64 223.148 2215 225 224.154 733 74 225.164 1164 118 226.953 595 60 230.931 773 79 235.147 889 90 237.162 986 100 239.179 1111 113 241.193 737 75 249.165 798 81 251.181 667 68 253.194 652 66 257.188 680 69 259.205 723 73 265.194 997 101 270.196 834 85 271.206 648 66 272.214 612 62 277.194 1262 128 279.207 794 81 283.205 1564 159 285.224 743 76 289.195 607 62 297.224 730 74 298.228 619 63 298.915 2240 228 305.226 599 61 323.236 1796 182 337.252 608 62 338.26 9424 957 339.265 3773 383 351.266 838 85 366.904 3589 365 388.848 693 70 415.299 720 73 430.321 2473 251 431.326 802 81 434.891 1273 129 476.365 8981 912 477.368 3298 335 478.37 780 79 568.344 726 74 568.368 610 62 568.427 9834 999 569.254 687 70 569.315 5337 542 569.369 633 64 569.43 5774 587 570.307 816 83 570.328 727 74 570.435 2087 212 571.236 2315 235 571.387 824 84 //

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